4-Aminophenyl b-D-glucuronide , CAS No.21080-66-0

CAS: 21080-66-0 Cat. No.: A998254 Peso molecular: 285.25 PubChem CID: 20598909

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1N)OC2C(C(C(C(O2)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: ZARKEMJKQOXOSQ-GOVZDWNOSA-N
• INCHI: 1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
• Isómeros SMILES: C1=CC(=CC=C1N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
• PubChem CID: 20598909
• Peso molecular: 285.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: O-glucuronides Hexoses O-glycosyl compounds Aniline and substituted anilines Phenol ethers Phenoxy compounds Beta hydroxy acids and derivatives Oxanes Primary aromatic amines Pyrans Secondary alcohols Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Polyols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - O-glucuronide - 1-o-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Beta-hydroxy acid - Monocyclic benzene moiety - Oxane - Hydroxy acid - Benzenoid - Pyran - Primary aromatic amine - Monosaccharide - Amino acid - Secondary alcohol - Amino acid or derivatives - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Polyol - Amine - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Primary amine - Organic oxide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 285.250 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 285.085 Da
• Monoisotopic Mass: 285.085 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1